1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide

C21H41BrN2 — CID 22365596

IUPAC1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide
SMILESC=C[N+]1(CCCCCCCCCCCCCCCC)C=NCC1.[Br-]
InChIInChI=1S/C21H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23;/h4,21H,2-3,5-20H2,1H3;1H/q+1;/p-1
InChIKeyKUVFODORCYWJOD-UHFFFAOYSA-M
MW401.48 g/mol
LogP3.47
Rot. Bonds16

About 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide

1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide (PubChem CID 22365596) has the molecular formula C21H41BrN2 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide
PubChem CID22365596
Molecular FormulaC21H41BrN2
Molecular Weight401.48 g/mol
Exact Mass400.25
IUPAC Name1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide
SMILESC=C[N+]1(CCCCCCCCCCCCCCCC)C=NCC1.[Br-]
InChIInChI=1S/C21H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23;/h4,21H,2-3,5-20H2,1H3;1H/q+1;/p-1
InChIKeyKUVFODORCYWJOD-UHFFFAOYSA-M
XLogP3.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide?
The IUPAC name of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide (CID 22365596) is 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide is C=C[N+]1(CCCCCCCCCCCCCCCC)C=NCC1.[Br-].
What is the InChIKey of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide?
The InChIKey is KUVFODORCYWJOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41N2.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23(4-2)20-18-22-21-23;/h4,21H,2-3,5-20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide?
1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide has a molecular weight of 401.48 g/mol, XLogP of 3.47, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 22365596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).